5-cyclobutanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 584687
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C/C=C/c1ccccc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C24H30N4O/c29-23(20-9-4-10-20)28-15-11-21-22(26-18-25-21)24(28)12-16-27(17-13-24)14-5-8-19-6-2-1-3-7-19/h1-3,5-8,18,20H,4,9-17H2,(H,25,26)/b8-5+
• InChIKey: MDEJXOWYJDLFNE-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07035013
• LogD (pH = 7.4): 1.9073828
• Log P: 2.6494339
• 摩尔折射率: 117.0243 cm^3
• 极化性: 44.745922 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4